Information card for entry 1549608

Structure parameters

• Common name: Ethyl 3-methyl-1-oxo-4<i>H</i>-1,4-benzothiazine-2-carboxylate monohydrate
• Chemical name: Ethyl 3-methyl-1-oxo-4<i>H</i>-1λ^4^,4-benzothiazine-2-carboxylate monohydrate
• Formula: C12 H15 N O4 S
• Calculated formula: C12 H15 N O4 S
• SMILES: S1(=O)c2ccccc2NC(=C1C(=O)OCC)C.O
• Title of publication: Ethyl 3-methyl-1-oxo-4<i>H</i>-1,4-benzothiazine-2-carboxylate monohydrate
• Authors of publication: Baryala, Yamna; El Bakri, Youness; Anouar, El Hassane; Zerzouf, Abdelfettahb; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: x180887
• a: 8.834 ± 0.0003 Å
• b: 18.6849 ± 0.0006 Å
• c: 7.6927 ± 0.0003 Å
• α: 90°
• β: 91.478 ± 0.001°
• γ: 90°
• Cell volume: 1269.35 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes